CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-123.64	1.46	kJ mol^-1	webbook
Hfg(0K)		1.46	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	76.02		J K^-1 mol^-1	webbook

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A	3675		1986Van/Pyc:33
2	A	3102		1986Van/Pyc:33
3	A	3022		1986Van/Pyc:33
4	A	2995		1986Van/Pyc:33
5	A	2934		1986Van/Pyc:33
6	A	2866		1986Van/Pyc:33
7	A	1654		1986Van/Pyc:33
8	A	1453		1986Van/Pyc:33
9	A	1414		1986Van/Pyc:33
10	A	1384		1986Van/Pyc:33
11	A	1320		1986Van/Pyc:33
12	A	1293		1986Van/Pyc:33
13	A	1191		1986Van/Pyc:33
14	A	1132		1986Van/Pyc:33
15	A	1110		1986Van/Pyc:33
16	A	1038		1986Van/Pyc:33
17	A	995		1986Van/Pyc:33
18	A	919		1986Van/Pyc:33
19	A	885		1986Van/Pyc:33
20	A	606		1986Van/Pyc:33
22	A	377		1986Van/Pyc:33
23	A	277		1986Van/Pyc:33
24	A	188		1986Van/Pyc:33

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.337	0.005	2	3			1992Kuchitsu(II/21)
rCC	1.502	0.002	1	2			1992Kuchitsu(II/21)
rCO	1.428	0.005	1	4			1992Kuchitsu(II/21)
rCH	1.078	0.010	3	8			1992Kuchitsu(II/21)	end C to O side H
rCH	1.091	0.010	3	9			1992Kuchitsu(II/21)	end C to opp side O H
rCH	1.092	0.010	2	7			1992Kuchitsu(II/21)	middle C
rCH	1.096	0.030	1	5			1992Kuchitsu(II/21)	C next to O
rCH	1.102	0.020	1	6			1992Kuchitsu(II/21)	C next to O
rOH	0.960	0.005	4	10			1992Kuchitsu(II/21)
aCCC	123.9	0.5	1	2	3		1992Kuchitsu(II/21)
aCCO	111.8	0.5	2	1	4		1992Kuchitsu(II/21)
aHCC	122	1.5	2	3	8		1992Kuchitsu(II/21)	outside H
aHCC	119.8	1	2	3	9		1992Kuchitsu(II/21)	outside H
aHCC	121	1	3	2	7		1992Kuchitsu(II/21)	towards end C
aHCC	107.7	2	2	1	5		1992Kuchitsu(II/21)
aHCO	113.3	1.5	4	1	5		1992Kuchitsu(II/21)
aHCC	108	1	2	1	6		1992Kuchitsu(II/21)
aHCO	107.3	1	4	1	6		1992Kuchitsu(II/21)
aHOC	107.3	1	1	4	10		1992Kuchitsu(II/21)
dCCCO	-122.9	1	3	2	1	4	1992Kuchitsu(II/21)
dCCOH	55.9	1	2	1	4	10	1992Kuchitsu(II/21)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.5612	-0.5724	0.1206
C2	0.7021	0.1891	0.4094
C3	1.8384	0.0528	-0.2727
O4	-1.6567	0.2923	-0.1596
H5	-0.2958	-1.2779	-0.7135
H6	-0.8201	-1.1509	1.0140
H7	0.6253	0.9264	1.2199
H8	1.8874	-0.6738	-1.0965
H9	2.7226	0.6206	-0.0601
H10	-1.3939	0.8550	-0.8945

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5031	2.5107	1.4235	1.1242	1.0954	2.2051	2.7363	3.4985	1.9394
C2	1.5031		1.3323	2.4287	2.0997	2.1162	1.0984	2.1017	2.1187	2.5567
C3	2.5107	1.3323		3.5051	2.5534	3.1894	2.1125	1.0995	1.0721	3.3879
O4	1.4235	2.4287	3.5051		2.1504	2.0396	2.7409	3.7910	4.3927	0.9622
H5	1.1242	2.0997	2.5534	2.1504		1.8098	3.0733	2.2974	3.6252	2.4058
H6	1.0954	2.1162	3.1894	2.0396	1.8098		2.5390	3.4659	4.1040	2.8276
H7	2.2051	1.0984	2.1125	2.7409	3.0733	2.5390		3.0853	2.4760	2.9245
H8	2.7363	2.1017	1.0995	3.7910	2.2974	3.4659	3.0853		1.8567	3.6256
H9	3.4985	2.1187	1.0721	4.3927	3.6252	4.1040	2.4760	1.8567		4.2067
H10	1.9394	2.5567	3.3879	0.9622	2.4058	2.8276	2.9245	3.6256	4.2067

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.516	C1	C2	H7	115.030
C1	O4	H10	107.181	C2	C1	O4	112.141
C2	C1	H5	105.193	C2	C1	H6	108.030
C2	C3	H8	119.288	C2	C3	H9	123.209
C3	C2	H7	120.404	O4	C1	H5	114.635
O4	C1	H6	107.425	H5	C1	H6	109.238
H8	C3	H9	117.503

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True				1.600	NSRDS-NBS10	DR	C₁	3	5
1	2	¹A^'	C_s	False							C_s	2	3

squib	reference	DOI
1986Van/Pyc:33	F Vanhouteghem, W Pyckhout, C van Alsenoy, L van den Enden, " The molecular structure of gaseous allyl alcohol determined from electron diffraction, microwave, infrared and geometry-relaxed ab-initio data" J. Mol. Struct. 140 (1986), 33-48	10.1016/0022-2860(86)80144-2
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	5
H-O	1
C-C	1
C=C	1
C-O	1

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Experimental data for C3H6O (2-Propen-1-ol)

Experimental data for C₃H₆O (2-Propen-1-ol)